N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]acetamide

• ChemBase编号: 322536
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: N1(C(=O)c2ccncc2)C[C@H]([C@@H](C1)NC(=O)C)c1ccc(cc1)C
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1ccncc1
• InChI: InChI=1S/C19H21N3O2/c1-13-3-5-15(6-4-13)17-11-22(12-18(17)21-14(2)23)19(24)16-7-9-20-10-8-16/h3-10,17-18H,11-12H2,1-2H3,(H,21,23)/t17-,18+/m0/s1
• InChIKey: ZPSVYUKRPMEKSI-ZWKOTPCHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]acetamide
• IUPAC传统名: N-[(3S,4R)-4-(4-methylphenyl)-1-(pyridine-4-carbonyl)pyrrolidin-3-yl]acetamide
• 别名: N-[(3S*,4R*)-1-isonicotinoyl-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.30335
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1473337
• LogD (pH = 7.4): 1.1501434
• Log P: 1.1501794
• 摩尔折射率: 92.2857 cm^3
• 极化性: 35.148575 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.17
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 3